#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/48/7034801.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7034801
loop_
_publ_author_name
'Bhalla, Rajiv'
'Levason, William'
'Luthra, Sajinder K.'
'McRobbie, Graeme'
'Monzittu, Francesco M.'
'Palmer, Jazmyn'
'Reid, Gillian'
'Sanderson, George'
'Zhang, Wenjian'
_publ_section_title
;
 Hydrothermal synthesis of Group 13 metal trifluoride complexes with
 neutral N-donor ligands.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9569
_journal_page_last               9580
_journal_paper_doi               10.1039/c5dt01120e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C10 H10 Al F3 N2 O, 2(H2 O)'
_chemical_formula_sum            'C10 H14 Al F3 N2 O3'
_chemical_formula_weight         294.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-10 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 93.331(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   8.976(5)
_cell_length_b                   7.300(5)
_cell_length_c                   19.062(5)
_cell_measurement_reflns_used    2807
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1246.9(11)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Left)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8257
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             608
_exptl_crystal_recrystallization_method 'Solvent evaporation'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0837P)²+0.2911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                1876
_reflns_number_total             2848
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt01120e2.cif
_cod_data_source_block           2013gws050rrig2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7034798--7034806.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7034801
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al -0.17742(10) 0.21329(14) 0.67155(5) 0.0153(3) Uani 1 1 d .
F2 F -0.1152(2) 0.4414(3) 0.68873(9) 0.0187(4) Uani 1 1 d .
F3 F -0.3577(2) 0.2826(3) 0.64471(10) 0.0226(5) Uani 1 1 d .
F1 F -0.2237(2) -0.0231(3) 0.65984(9) 0.0201(4) Uani 1 1 d .
O1 O -0.2088(3) 0.1890(4) 0.76881(12) 0.0176(5) Uani 1 1 d .
O3 O 0.4812(3) 0.5338(4) 0.57135(13) 0.0326(6) Uani 1 1 d .
N2 N 0.0445(3) 0.1368(4) 0.68590(14) 0.0164(6) Uani 1 1 d .
O2 O 0.5589(3) 0.8938(4) 0.55433(13) 0.0311(6) Uani 1 1 d .
N1 N -0.1072(3) 0.2313(4) 0.57135(14) 0.0156(6) Uani 1 1 d .
C6 C 0.1274(4) 0.1588(5) 0.62915(17) 0.0173(7) Uani 1 1 d .
C1 C -0.1962(4) 0.2710(5) 0.51535(17) 0.0203(7) Uani 1 1 d .
H1 H -0.3001 0.2841 0.5210 0.024 Uiso 1 1 calc R
C2 C -0.1438(4) 0.2941(5) 0.44898(18) 0.0244(8) Uani 1 1 d .
H2 H -0.2107 0.3218 0.4100 0.029 Uiso 1 1 calc R
C9 C 0.2661(4) 0.0488(5) 0.75329(18) 0.0216(7) Uani 1 1 d .
H9 H 0.3118 0.0084 0.7968 0.026 Uiso 1 1 calc R
C3 C 0.0084(4) 0.2762(5) 0.44046(18) 0.0251(8) Uani 1 1 d .
H3 H 0.0478 0.2926 0.3957 0.030 Uiso 1 1 calc R
C7 C 0.2806(4) 0.1308(5) 0.63299(18) 0.0221(7) Uani 1 1 d .
H7 H 0.3368 0.1492 0.5929 0.027 Uiso 1 1 calc R
C8 C 0.3501(4) 0.0757(5) 0.69613(19) 0.0239(8) Uani 1 1 d .
H8 H 0.4549 0.0565 0.7000 0.029 Uiso 1 1 calc R
C5 C 0.0406(4) 0.2095(4) 0.56376(17) 0.0170(7) Uani 1 1 d .
C10 C 0.1134(4) 0.0819(5) 0.74652(17) 0.0206(7) Uani 1 1 d .
H10 H 0.0559 0.0649 0.7863 0.025 Uiso 1 1 calc R
C4 C 0.1012(4) 0.2338(5) 0.49884(18) 0.0233(8) Uani 1 1 d .
H4 H 0.2057 0.2213 0.4946 0.028 Uiso 1 1 calc R
H1A H -0.233(5) 0.296(8) 0.795(3) 0.057(15) Uiso 1 1 d .
H1B H -0.270(6) 0.097(8) 0.782(3) 0.067(17) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
F3 Al1 F2 93.35(11)
F3 Al1 F1 92.22(11)
F2 Al1 F1 174.13(10)
F3 Al1 O1 97.24(10)
F2 Al1 O1 88.30(11)
F1 Al1 O1 89.16(11)
F3 Al1 N1 92.19(10)
F2 Al1 N1 90.08(10)
F1 Al1 N1 91.55(10)
O1 Al1 N1 170.51(11)
F3 Al1 N2 170.36(11)
F2 Al1 N2 86.50(11)
F1 Al1 N2 88.32(11)
O1 Al1 N2 92.39(11)
N1 Al1 N2 78.18(11)
Al1 O1 H1A 119(3)
Al1 O1 H1B 117(3)
H1A O1 H1B 108(4)
C10 N2 C6 118.4(3)
C10 N2 Al1 125.9(2)
C6 N2 Al1 115.5(2)
C1 N1 C5 119.2(3)
C1 N1 Al1 124.1(2)
C5 N1 Al1 116.7(2)
N2 C6 C7 121.8(3)
N2 C6 C5 114.6(3)
C7 C6 C5 123.6(3)
N1 C1 C2 122.8(3)
N1 C1 H1 118.6
C2 C1 H1 118.6
C1 C2 C3 118.9(3)
C1 C2 H2 120.6
C3 C2 H2 120.6
C8 C9 C10 119.0(3)
C8 C9 H9 120.5
C10 C9 H9 120.5
C4 C3 C2 118.4(3)
C4 C3 H3 120.8
C2 C3 H3 120.8
C8 C7 C6 119.0(3)
C8 C7 H7 120.5
C6 C7 H7 120.5
C9 C8 C7 119.4(3)
C9 C8 H8 120.3
C7 C8 H8 120.3
N1 C5 C4 121.1(3)
N1 C5 C6 114.3(3)
C4 C5 C6 124.6(3)
N2 C10 C9 122.3(3)
N2 C10 H10 118.8
C9 C10 H10 118.8
C3 C4 C5 119.6(3)
C3 C4 H4 120.2
C5 C4 H4 120.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Al1 F3 1.743(2)
Al1 F2 1.781(2)
Al1 F1 1.786(2)
Al1 O1 1.900(2)
Al1 N1 2.050(3)
Al1 N2 2.072(3)
O1 H1A 0.96(6)
O1 H1B 0.91(6)
N2 C10 1.340(4)
N2 C6 1.357(4)
N1 C1 1.327(4)
N1 C5 1.353(4)
C6 C7 1.388(5)
C6 C5 1.478(5)
C1 C2 1.385(5)
C1 H1 0.9500
C2 C3 1.392(5)
C2 H2 0.9500
C9 C8 1.374(5)
C9 C10 1.390(5)
C9 H9 0.9500
C3 C4 1.386(5)
C3 H3 0.9500
C7 C8 1.383(5)
C7 H7 0.9500
C8 H8 0.9500
C5 C4 1.392(5)
C10 H10 0.9500
C4 H4 0.9500
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
F3 Al1 N2 C10 -178.3(6)
F2 Al1 N2 C10 92.3(3)
F1 Al1 N2 C10 -84.9(3)
O1 Al1 N2 C10 4.2(3)
N1 Al1 N2 C10 -176.9(3)
F3 Al1 N2 C6 7.0(8)
F2 Al1 N2 C6 -82.5(2)
F1 Al1 N2 C6 100.3(2)
O1 Al1 N2 C6 -170.6(2)
N1 Al1 N2 C6 8.4(2)
F3 Al1 N1 C1 -4.3(3)
F2 Al1 N1 C1 -97.6(3)
F1 Al1 N1 C1 88.0(3)
O1 Al1 N1 C1 -177.8(7)
N2 Al1 N1 C1 175.9(3)
F3 Al1 N1 C5 172.4(2)
F2 Al1 N1 C5 79.0(2)
F1 Al1 N1 C5 -95.4(2)
O1 Al1 N1 C5 -1.1(9)
N2 Al1 N1 C5 -7.4(2)
C10 N2 C6 C7 -1.8(5)
Al1 N2 C6 C7 173.4(3)
C10 N2 C6 C5 176.8(3)
Al1 N2 C6 C5 -8.0(4)
C5 N1 C1 C2 -1.0(5)
Al1 N1 C1 C2 175.6(3)
N1 C1 C2 C3 -0.4(6)
C1 C2 C3 C4 0.7(5)
N2 C6 C7 C8 1.2(5)
C5 C6 C7 C8 -177.1(3)
C10 C9 C8 C7 -1.4(5)
C6 C7 C8 C9 0.4(5)
C1 N1 C5 C4 2.0(5)
Al1 N1 C5 C4 -174.8(3)
C1 N1 C5 C6 -177.8(3)
Al1 N1 C5 C6 5.4(4)
N2 C6 C5 N1 1.8(4)
C7 C6 C5 N1 -179.7(3)
N2 C6 C5 C4 -178.0(3)
C7 C6 C5 C4 0.5(5)
C6 N2 C10 C9 0.7(5)
Al1 N2 C10 C9 -173.9(3)
C8 C9 C10 N2 0.9(5)
C2 C3 C4 C5 0.3(5)
N1 C5 C4 C3 -1.7(5)
C6 C5 C4 C3 178.1(3)
